GENERAL INFO
| Title: | Acrinathrin_CONF115_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453050 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H21F6NO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C30 | 1.333074 |
| F2 | C30 | 1.332595 |
| F3 | C30 | 1.328095 |
| F4 | C31 | 1.327116 |
| F5 | C31 | 1.331817 |
| F6 | C31 | 1.332996 |
| O7 | C19 | 1.343602 |
| O7 | C21 | 1.424659 |
| O8 | C19 | 1.199570 |
| O9 | C22 | 1.360269 |
| O9 | C26 | 1.401127 |
| O10 | C22 | 1.198691 |
| O11 | C33 | 1.367183 |
| O11 | C28 | 1.358199 |
| N12 | C24 | 1.148549 |
| C13 | C17 | 1.508720 |
| C13 | C16 | 1.510337 |
| C13 | C14 | 1.493962 |
| C13 | C15 | 1.517119 |
| C14 | C18 | 1.474103 |
| C14 | H39 | 1.082851 |
| C14 | C15 | 1.523219 |
| C15 | C19 | 1.475391 |
| C15 | H40 | 1.083370 |
| C16 | H41 | 1.090843 |
| C16 | H42 | 1.090528 |
| C16 | H43 | 1.091100 |
| C17 | H45 | 1.091477 |
| C17 | H44 | 1.090702 |
| C17 | H46 | 1.086599 |
| C18 | C20 | 1.336532 |
| C18 | H47 | 1.083002 |
| C20 | C22 | 1.461862 |
| C20 | H48 | 1.081634 |
| C21 | C23 | 1.510951 |
| C21 | H49 | 1.092742 |
| C21 | C24 | 1.467367 |
| C23 | C27 | 1.390505 |
| C23 | C25 | 1.386754 |
| C25 | C28 | 1.389385 |
| C25 | H50 | 1.082139 |
| C26 | C31 | 1.528942 |
| C26 | C30 | 1.531008 |
| C26 | H51 | 1.096583 |
| C27 | C29 | 1.384626 |
| C27 | H52 | 1.082915 |
| C28 | C32 | 1.387454 |
| C29 | H53 | 1.081500 |
| C29 | C32 | 1.384233 |
| C32 | H54 | 1.081796 |
| C33 | C35 | 1.389222 |
| C33 | C34 | 1.386885 |
| C34 | H55 | 1.081957 |
| C34 | C36 | 1.385869 |
| C35 | H56 | 1.082609 |
| C35 | C37 | 1.385667 |
| C36 | C38 | 1.386487 |
| C36 | H57 | 1.081879 |
| C37 | H58 | 1.081994 |
| C37 | C38 | 1.386810 |
| C38 | H59 | 1.081432 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56002092 | Eh |
| Nuclear Repulsion | 4592.16183983 | Eh |
| Electronic Energy | -6625.72186074 | Eh |
| One Electron Energy | -11931.34000045 | Eh |
| Two Electron Energy | 5305.61813970 | Eh |
| Potential Energy | -4059.42001719 | Eh |
| Kinetic Energy | 2025.85999627 | Eh |
| Virial Ratio | 2.00380087 | |
| Dispersion correction | -0.035979810 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -50.90096 | 50.68825 | -0.21272 |
| y | 10.03853 | -8.62311 | 1.41542 |
| z | 24.77617 | -25.12612 | -0.34995 |
| μ [Debye] | 3.74527 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56002092 | Eh |
| Final Single Point Energy | -2033.59600073 | |
| Nuclear Repulsion | 4592.16183983 | Eh |
| Dispersion correction | -0.035979810 | Eh |
Report data
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